2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene

C53H66 — CID 87070414

IUPAC2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
SMILESCC1=C(c2c3c(cc(C(C)(C)C)c2=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)=c2cc(C(C)(C)C)ccc2=C3)C(C)C=C1C(C)(C)C
InChIInChI=1S/C53H66/c1-32-28-43(52(12,13)14)33(2)45(32)47-42-29-36-22-27-39(51(9,10)11)30-40(36)41(42)31-44(53(15,16)17)48(47)46(34-18-23-37(24-19-34)49(3,4)5)35-20-25-38(26-21-35)50(6,7)8/h18-32H,1-17H3
InChIKeyGMSAWIKWUAWYQG-UHFFFAOYSA-N
MW703.11 g/mol
LogP12.95
Rot. Bonds3

About 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene

2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene (PubChem CID 87070414) has the molecular formula C53H66 and a molecular weight of 703.11 g/mol. Its IUPAC name is 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene.

Molecular Properties

Compound Name2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
PubChem CID87070414
Molecular FormulaC53H66
Molecular Weight703.11 g/mol
Exact Mass702.52
IUPAC Name2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
SMILESCC1=C(c2c3c(cc(C(C)(C)C)c2=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)=c2cc(C(C)(C)C)ccc2=C3)C(C)C=C1C(C)(C)C
InChIInChI=1S/C53H66/c1-32-28-43(52(12,13)14)33(2)45(32)47-42-29-36-22-27-39(51(9,10)11)30-40(36)41(42)31-44(53(15,16)17)48(47)46(34-18-23-37(24-19-34)49(3,4)5)35-20-25-38(26-21-35)50(6,7)8/h18-32H,1-17H3
InChIKeyGMSAWIKWUAWYQG-UHFFFAOYSA-N
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.11
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[bis(4-methylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
CID 173105832
2-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
CID 87921945
3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene
CID 87070221
2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87070351
4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
CID 87921993
4-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-2,4-dien-1-yl-2,7-dimethylfluorene
CID 141234287
1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene
CID 18188427
1,2-bis(2,4-ditert-butylphenyl)biphenylene
CID 22292186
3-[bis(4-tert-butylphenyl)methylidene]-2,7-ditert-butyl-1-(3-tert-butyl-5-ethylcyclopenta-1,3-dien-1-yl)fluorene
CID 87071120
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
4-[bis[3-(trifluoromethyl)phenyl]methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethylfluorene
CID 140528779

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?
The IUPAC name of 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene (CID 87070414) is 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene.
What is the SMILES notation for 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?
The canonical SMILES for 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene is CC1=C(c2c3c(cc(C(C)(C)C)c2=C(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)=c2cc(C(C)(C)C)ccc2=C3)C(C)C=C1C(C)(C)C.
What is the InChIKey of 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?
The InChIKey is GMSAWIKWUAWYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66/c1-32-28-43(52(12,13)14)33(2)45(32)47-42-29-36-22-27-39(51(9,10)11)30-40(36)41(42)31-44(53(15,16)17)48(47)46(34-18-23-37(24-19-34)49(3,4)5)35-20-25-38(26-21-35)50(6,7)8/h18-32H,1-17H3.
What are the key properties of 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene?
2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene has a molecular weight of 703.11 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-tert-butylphenyl)methylidene]-3,6-ditert-butyl-1-(3-tert-butyl-2,5-dimethylcyclopenta-1,3-dien-1-yl)fluorene is sourced from PubChem (CID 87070414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).